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Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals

Kevin E. Riley、Kenneth M. Merz2007-06-16The Journal of Physical Chemistry A

The performance of several different density functional theory (DFT) methods, including GGA, hybrid-GGA, meta-GGA, and hybrid-meta-GGA methods, have been assessed in terms of their ability to accurately compute both heats of formation and ionization potentials of systems containing third row transition metals. Two dif…

Advanced Chemical Physics StudiesThermal and Kinetic AnalysisChemical Thermodynamics and Molecular Structure

Dynamic Failure of Borosilicate Glass Under Compression/Shear Loading Experiments

Xu Nie、Weinong W. Chen、Xin Sun 等 4 位作者2007-06-16Journal of the American Ceramic Society

Dynamic compression/shear experiments on a borosilicate glass at an average strain rate of 250 s −1 are conducted using a modified version of a split Hopkinson pressure bar. Instead of applying confining pressure, cuboid specimens with the material axis inclining to the loading direction at different angles (0°, 3°, 5…

Rock Mechanics and ModelingHigh-pressure geophysics and materialsHigh-Velocity Impact and Material Behavior

Modified Phase Diagram for the Barium Oxide–Titanium Dioxide System for the Ferroelectric Barium Titanate

Soonil Lee、Clive A. Randall、Zi‐Kui Liu2007-06-16Journal of the American Ceramic Society

The ferroelectric phase transition behavior in BaTiO 3 was investigated for various annealing times, temperatures, and Ba/Ti ratios by means of a differential scanning calorimeter. Coupling these observations with powder X‐ray diffraction and transmission electron microscopy allowed new insights into the barium oxide…

Ferroelectric and Piezoelectric MaterialsAcoustic Wave Resonator TechnologiesMicrowave Dielectric Ceramics Synthesis

Absorption of Atomic Oxygen into Subsurfaces of Pt(100) and Pt(111): Density Functional Theory Study

Zhihui Gu、Perla B. Balbuena2007-06-16The Journal of Physical Chemistry C

Density functional theory is used to examine binding energies and the most stable sites of atomic oxygen adsorbed on Pt(111) and Pt(100) surfaces as a function of surface coverage, as well as to evaluate the absorption energies and the energetically most favorable sites of atomic oxygen located in the subsurface, as a…

Electrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceSemiconductor materials and devices

Chain Conformation of Water-Insoluble Hyperbranched Polysaccharide from Fungus

Yongzhen Tao、Lina Zhang、Fan Yan 等 4 位作者2007-06-16Biomacromolecules

Water-insoluble polysaccharide (TM3a), extracted from sclerotia of Pleurotus tuber-regium, was identified as a hyperbranched beta-d-glucan from the results of one- and two-dimensional NMR and GC-MS analysis. The degree of branching of TM3a is 65.5%. TM3a was fractionated by using a non-solvent addition method into 14…

Hydrogels: synthesis, properties, applicationsDendrimers and Hyperbranched PolymersPlant Surface Properties and Treatments

Structure of Aqueous Solutions of Microcrystalline Cellulose/Sodium Hydroxide below 0 °C and the Limit of Cellulose Dissolution

Magali Egal、Tatiana Budtova、Patrick Navard2007-06-16Biomacromolecules

The aim of the paper is to investigate the structure of solutions of microcrystalline cellulose in NaOH/water mixtures and to determine the limit of cellulose solubility. The binary NaOH/water and the ternary cellulose/NaOH/water phase diagrams in the area of cellulose dissolution (7-10% NaOH below 0 degrees C) are st…

Advanced Cellulose Research StudiesPolysaccharides Composition and ApplicationsFreezing and Crystallization Processes

Fermi surface of CeIn3 above the Neel critical field

N. Harrison、S. E. Sebastian、C. H. Mielke 等 15 位作者2007-06-16arXiv

We report measurements of the de Haas-van Alphen effect in CeIn3 in magnetic fields extending to ~90 T, well above the Ne'el critical field of Hc ~61 T. The unreconstructed Fermi surface a-sheet is observed in the high magnetic field polarized paramagnetic limit, but with its effective mass and Fermi surface volume st…

Materials ScienceStrongly Correlated Electrons

Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon

T. A. Abtew、F. Inam、D. A. Drabold2007-06-16arXiv

We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with simple models. Si-Si bond centers and Si ring centers are local energy minima as…

Materials Science

Comunidades de diatomeas epipélicas en las lagunas de alta montaña de Sierra Nevada (Granada, España)

Jose Eduardo Linares Cuesta、Leif Olofsson、Pedro Sánchez‐Castillo2007-06-15Limnetica

Comunidades de diatomeas epiplicas de las lagunas de alta monta a de Sierra Nevada (Granada, Espa a) Se aborda el estudio de las diatomeas epiplicas que se desarrollan en la mayora de las lagunas de alta montaa del Parque Nacional de Sierra Nevada. El catlogo florstico de las diatomeas epiplicas de Sierra Nevada conti…

Aquatic Ecosystems and Phytoplankton DynamicsDiatoms and Algae ResearchMediterranean and Iberian flora and fauna

Effect of Particle Size on Some Properties of Rice Husk Particleboard

J.O. Osarenmwinda、J.C. Nwachukwu2007-06-15Advanced materials research

This DOI is not currently attached to any metadata records. DOIs can’t actually ever be deleted (they’re persistent), but sometimes our members create DOIs in error. We do have a process to approximate deletion which we follow only in rare cases where the DOI has been genuinely created in error, and most crucially, if…

Natural Fiber Reinforced CompositesTextile materials and evaluationsMaterial Properties and Processing

Effect of Post-ECAP Aging on Mechanical Properties of Age-Hardenable Aluminum Alloys

Jong Kap Kim、W.J. Kim2007-06-15Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena

Equal-channel angular pressing (ECAP) is an efficient method of improving strength of metallic alloys through (sub) grain refinement to, typically, the sub-micrometer level by introducing intensive plastic strain into materials through repetitive pressing. In the present study, the post-ECAP aging effect on strength o…

Microstructure and mechanical propertiesFusion materials and technologiesIon-surface interactions and analysis

Properties of Electrical Conductivity of Amorphous Tungsten-Doped Vanadium Oxide for Uncooled Microbolometers

Yong Han、Seung‐Hoon Lee、Kun Tae Kim 等 5 位作者2007-06-15Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena

In recent years, we have reported uncooled microbolometer with amorphous vanadium-tungsten oxide as a thermometric material. The reported tungsten-doped vanadium oxide showed very high TCR over -3.0%/K compared with common vanadium oxide, which generally has the TCR values near -2.0%/K. In this work, we characterized…

Advanced Thermoelectric Materials and DevicesTransition Metal Oxide NanomaterialsThermal Radiation and Cooling Technologies

A detailed study of the variation in lattice parameter and structure with temperature and dilution in yttrium-substituted holmium hexachloro-elpasolite Cs2NaY x Ho1–x Cl6

Ralph Sabry-Grant、Martin Vickers、Jeremy K. Cockcroft2007-06-15Zeitschrift für Kristallographie

The lattice parameters of Cs 2 NaHoCl 6 at 25 K, 120 K, and 294 K determined in this work are 10.6389(3) Å, 10.6666(2) Å, and 10.7220(2) Å, respectively, and those of Cs 2 NaYCl 6 at 120 K and 294 K are 10.6722(2) Å and 10.7275(2) Å, respectively, by Rietveld refinement using space group Fm -3 m . The variation in str…

Luminescence Properties of Advanced MaterialsCrystal Structures and PropertiesSolid-state spectroscopy and crystallography

Potamoplancton en la cuenca media del río Cuarto (Córdoba, Argentina)

Ana L. Martínez de Fabricius、María Elisa Luque、Daniela Lombardo2007-06-15Limnetica

El objetivo de esta investigación es analizar la composición y abundancia de las algas en transporte y su relación con variables ambientales y microbiol'ogicas en la zona de llanura aluvial ancha de la cuenca del río Cuarto. Se consideraron cinco períodos de muestreo: primavera 1999, verano 2000, otoño 2000, invierno…

Diatoms and Algae ResearchEnvironmental and Cultural Studies in Latin America and Beyond

Execution of a Performic Acid Oxidation on Multikilogram Scale

David H. Brown Ripin、Gerald A. Weisenburger、David J. am Ende 等 7 位作者2007-06-15Organic Process Research & Development

In order to run a peracid oxidation on multikilogram scale in a pilot plant facility with an acceptable level of risk, an extensive study of the thermal characteristics of the reaction, reactants, and quench was undertaken. A number of features were engineered into the process in order to confidently run the process w…

Inorganic and Organometallic ChemistryCatalysis and Oxidation ReactionsThermal and Kinetic Analysis

Microstructure and Mechanical Properties of Hot‐Pressed α‐Al 2 O 3 ‐Seeded γ‐Alumina Ceramics

Jiang Li、Yubai Pan、Yusong Wu 等 5 位作者2007-06-15International Journal of Applied Ceramic Technology

High‐quality alumina ceramics were fabricated by a hot pressing with MgO and SiO 2 as additives using α‐Al 2 O 3 ‐seeded nanocrystalline γ‐Al 2 O 3 powders as the raw material. Densification behavior, microstructure evolution, and mechanical properties of alumina were investigated from 1250°C to 1450°C. The seeded γ‐A…

Advanced ceramic materials synthesisIntermetallics and Advanced Alloy PropertiesAdvanced materials and composites

Interface capacitance of La0.8Ca0.2MnO3∕Nb:SrTiO3 junctions

Y. F. Chen、M. Ziese、P. Esquinazi2007-06-15Journal of Applied Physics

The temperature, current, and magnetic field dependences of the transport properties at the interface between La0.8Ca0.2MnO3 and Nb(0.1%):SrTiO3 were studied. The striking feature in the present transport data is the appearance of a charging effect that typically occurs in RC circuits. It can be well modeled by a simp…

Ferroelectric and Piezoelectric MaterialsMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of Oxides

3D modelling of misfit networks in the interface region of heterostructures

Toby Young、Joseph Kioseoglou、G. P. Dimitrakopulos 等 5 位作者2007-06-15Journal of Physics D Applied Physics

We present a methodology for the stress–strain analysis of a film/substrate interface by combining crystallographic and continuum modelling. Starting from measurements of lattice parameters available from experimental observations, the heterostructure is recast initially in the form of a crystallographic model and fin…

Fiber-reinforced polymer compositesElectron and X-Ray Spectroscopy TechniquesSurface Roughness and Optical Measurements

Effects of elastomer on morphology, flammability and rheological properties of HIPS/PS‐encapsulated Mg(OH)2 composites

Suqin Chang、Tingxiu Xie、Guisheng Yang2007-06-15Journal of Polymer Science Part B Polymer Physics

Abstract The effects of elastomer type on morphology, flammability and rheological properties of high‐impact polystyrene/Mg(OH) 2 based on encapsulated by polystyrene have been investigated. The ternary composites characterized by cone calorimetry, horizontal burning rate, limiting oxygen index (LOI), rheology and SEM…

Polymer Nanocomposites and Propertiesbiodegradable polymer synthesis and propertiesFlame retardant materials and properties

Synthesis and field electron emission characteristics of diamond multilayer films grown by graphite etching

X. Lu、Q. Yang、C. Xiao 等 5 位作者2007-06-15Journal of Physics D Applied Physics

Diamond multilayer film with nanocrystalline diamond film coated on a layer of diamond nanocone film, was synthesized on silicon substrates by using in situ graphite etching in a hot filament chemical vapour deposition reactor. Many small and sharp protrusions on the surface of the multilayer film were observed using…

Carbon Nanotubes in CompositesDiamond and Carbon-based Materials ResearchForce Microscopy Techniques and Applications